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Chemical ID: 4214566
Chemical ID:
4214566
Name [?]:
3-(3-nitrophenyl)-1-phenyl-prop-2-en-1-one
SMILES [?]:
c1ccc(cc1)C(=O)C=Cc2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H11NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H
InChi Info:
AuxInfo=1/0/N:1,2,6,13,12,3,5,14,10,9,16,11,4,15,7,17,8,18,19/E:(2,3)(6,7)(18,19)/CRV:16.5/rA:19nCCCCCCCOCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.17462 |
Area: | 441.016 |
Solvation: | -6.85077 |
Coulombic: | -23.3796 |
Bond Count [?]
All: | 20 |
Single: | 11 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 253.253 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.62 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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